首页|Computational insights into the Ir-catalyzed hydrolysis dehydrogenation of ammonia borane: A carbene-assisted proton transfer mechanism

Computational insights into the Ir-catalyzed hydrolysis dehydrogenation of ammonia borane: A carbene-assisted proton transfer mechanism

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  • NSTL
  • Elsevier
© 2024Ammonia borane (NH3BH3, AB), owing to its high theoretical hydrogen generation capacity, has garnered significant attention. In this article, we employed density functional theory (DFT) to investigate the hydrolysis dehydrogenation mechanism of AB catalyzed by an Ir cyclometalated carbene complex. Two potential mechanisms for the production of three equivalents of hydrogen were proposed: one involves B–N bond cleavage, and the other does not involve B–N bond cleavage. Our computational results indicate that the proton transfer pathway, which does not involve B–N bond cleavage, has the lowest activation barrier of 27.7 kcal/mol. Moreover, carbene ligands play dual roles in stabilizing the intermediate and assisting in proton transfer.

Ammonia boraneDensity function theoryHydrolysis mechanism

Qian K.、Peng C.、Wang Y.

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College of Chemistry Chemical Engineering and Materials Science Soochow University

2025

10.1016/j.ijhydene.2024.12.183

International journal of hydrogen energy

International journal of hydrogen energy

ISSN：0360-3199
年,卷(期)：2025.99(Jan.)
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